[(5R)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,2R,3R,4R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-2-(methylamino)-1-oxooct-6-en-3-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium iodide

C79H143IN14O19 — CID 10214357

About [(5R)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,2R,3R,4R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-2-(methylamino)-1-oxooct-6-en-3-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium iodide

[(5R)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,2R,3R,4R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-2-(methylamino)-1-oxooct-6-en-3-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium iodide (PubChem CID 10214357) has the molecular formula C79H143IN14O19 and a molecular weight of 1720.00 g/mol. Its IUPAC name is [(5R)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,2R,3R,4R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-2-(methylamino)-1-oxooct-6-en-3-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium iodide.

Molecular Properties

• Compound Name: [(5R)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,2R,3R,4R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-2-(methylamino)-1-oxooct-6-en-3-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium iodide
• PubChem CID: 10214357
• Molecular Formula: C79H143IN14O19
• Molecular Weight: 1720.00 g/mol
• Exact Mass: 1718.97
• IUPAC Name: [(5R)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,2R,3R,4R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-2-(methylamino)-1-oxooct-6-en-3-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium iodide
• SMILES: C/C=C/C[C@@H](C)[C@@H](OC(=O)CN(C)C(=O)[C@@H](CCCC[N+](C)(C)C)NC(=O)OC(C)OC(C)=O)[C@@H](NC)C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)O)C(C)C)C(C)C.[I-]
• InChI: InChI=1S/C79H142N14O19.HI/c1-31-33-36-51(15)67(112-63(96)44-87(22)74(103)57(37-34-35-38-93(28,29)30)84-79(109)111-55(19)110-54(18)94)65(80-20)71(100)83-56(32-2)73(102)86(21)43-62(95)88(23)58(39-45(3)4)70(99)85-64(49(11)12)77(106)89(24)59(40-46(5)6)69(98)81-52(16)68(97)82-53(17)72(101)90(25)60(41-47(7)8)75(104)91(26)61(42-48(9)10)76(105)92(27)66(50(13)14)78(107)108;/h31,33,45-53,55-61,64-67,80H,32,34-44H2,1-30H3,(H5-,81,82,83,84,85,97,98,99,100,107,108,109);1H/b33-31+;/t51-,52+,53-,55?,56+,57-,58+,59+,60+,61+,64+,65-,66+,67-;/m1./s1
• InChIKey: KHYMXDMDHNXZCS-NNYBGBCLSA-N
• XLogP: 0.99
• TPSA: 398.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 49
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1720.00
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,2R,3R,4R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-2-(methylamino)-1-oxooct-6-en-3-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium iodide?

The IUPAC name of [(5R)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,2R,3R,4R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-2-(methylamino)-1-oxooct-6-en-3-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium iodide (CID 10214357) is [(5R)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,2R,3R,4R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-2-(methylamino)-1-oxooct-6-en-3-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium iodide.

What is the SMILES notation for [(5R)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,2R,3R,4R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-2-(methylamino)-1-oxooct-6-en-3-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium iodide?

The canonical SMILES for [(5R)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,2R,3R,4R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-2-(methylamino)-1-oxooct-6-en-3-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium iodide is C/C=C/C[C@@H](C)[C@@H](OC(=O)CN(C)C(=O)[C@@H](CCCC[N+](C)(C)C)NC(=O)OC(C)OC(C)=O)[C@@H](NC)C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)O)C(C)C)C(C)C.[I-].

What is the InChIKey of [(5R)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,2R,3R,4R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-2-(methylamino)-1-oxooct-6-en-3-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium iodide?

The InChIKey is KHYMXDMDHNXZCS-NNYBGBCLSA-N. The full InChI is InChI=1S/C79H142N14O19.HI/c1-31-33-36-51(15)67(112-63(96)44-87(22)74(103)57(37-34-35-38-93(28,29)30)84-79(109)111-55(19)110-54(18)94)65(80-20)71(100)83-56(32-2)73(102)86(21)43-62(95)88(23)58(39-45(3)4)70(99)85-64(49(11)12)77(106)89(24)59(40-46(5)6)69(98)81-52(16)68(97)82-53(17)72(101)90(25)60(41-47(7)8)75(104)91(26)61(42-48(9)10)76(105)92(27)66(50(13)14)78(107)108;/h31,33,45-53,55-61,64-67,80H,32,34-44H2,1-30H3,(H5-,81,82,83,84,85,97,98,99,100,107,108,109);1H/b33-31+;/t51-,52+,53-,55?,56+,57-,58+,59+,60+,61+,64+,65-,66+,67-;/m1./s1.

What are the key properties of [(5R)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,2R,3R,4R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-2-(methylamino)-1-oxooct-6-en-3-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium iodide?

[(5R)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,2R,3R,4R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-2-(methylamino)-1-oxooct-6-en-3-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium iodide has a molecular weight of 1720.00 g/mol, XLogP of 0.99, 49 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-5-(1-acetyloxyethoxycarbonylamino)-6-[[2-[(E,2R,3R,4R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-2-(methylamino)-1-oxooct-6-en-3-yl]oxy-2-oxoethyl]-methylamino]-6-oxohexyl]-trimethylazanium iodide is sourced from PubChem (CID 10214357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).